Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling

含金属小分子的精确电子和振动结构计算对于精密测量和激光冷却具有重要意义

基本信息

  • 批准号:
    2011794
  • 负责人:
  • 金额:
    $ 41.3万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Standard Grant
  • 财政年份:
    2020
  • 资助国家:
    美国
  • 起止时间:
    2020-08-15 至 2023-07-31
  • 项目状态:
    已结题

项目摘要

The proposed research consists of computational studies of heavy-metal-containing small molecules that play important roles in the search for new physics via precision spectroscopy and research on laser cooling of polar molecules, two frontier areas in the field of atomic, molecular, and optical physics. The proposed work on computational techniques deals with the development of new algorithms and computer programs to provide enhanced capabilities for computations of molecular properties pertinent to the search for the electron electric dipole moment (eEDM) and the nuclear magnetic quadrupole moment (NMQM), intrinsic properties of an electron or nucleus of central importance to understanding new physics beyond the Standard Model. Proposed molecular applications in close collaboration with experimental groups aim to provide insights into molecules relevant to cutting-edge research in laser cooling and in search for new physics. The method-development work proposed here is focused on an analytic scheme for relativistic coupled-cluster calculations of effective electric field and the T, P-odd interaction pertinent to search of eEDM and NMQM via precision spectroscopy. The new analytic scheme is an order of magnitude more efficient than currently available techniques using numerical differentiation of electronic energies. In addition to improved efficiency, the proposed analytic scheme is also of a black-box nature and easy to use. This aims to bring a transformative impact to the research in the selection of candidate molecules for the search of new physics. The molecular application work proposed here is focused on accurate predictions of electronic and vibrational properties, including spin-orbit mixing and Franck-Condon factors, for transition-metal and f-element-containing small molecules to provide insights for their use in laser cooling and in the search for eEDM.The Physics Division and The Chemistry Division contribute funds to this award.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
拟议的研究包括对含有重金属的小分子的计算研究,这些小分子在通过精密光谱学寻找新物理中发挥重要作用,以及对极性分子的激光冷却的研究,这是原子、分子和光学物理领域的两个前沿领域。拟议的计算技术工作涉及开发新的算法和计算机程序,以提供增强的分子性质计算能力,这些性质与寻找电子电偶极矩(EEDM)和核磁四极矩(NMQM)有关,这是电子或原子核的本征性质,对于理解标准模型以外的新物理具有核心重要性。与实验小组密切合作提出的分子应用旨在提供对与激光冷却尖端研究和寻找新物理相关的分子的见解。本文提出的方法发展工作集中在一种分析方案,用于有效电场和T,P-奇相互作用的相对论耦合团簇计算,该T,P-奇相互作用与通过精确光谱搜索eEDM和NMQM有关。新的分析方案比目前使用电子能量数值微分的技术效率高一个数量级。除了提高效率外,所提出的分析方案还具有黑箱性质并且易于使用。这旨在为寻找新物理的候选分子的选择研究带来变革性的影响。这里提出的分子应用工作集中于对过渡金属和含有f元素的小分子的电子和振动性质的准确预测,包括自旋-轨道混合和Frank-Condon因子,以提供对它们在激光冷却和寻找eEDM中的应用的见解。物理部和化学部为这一奖项提供资金。这一奖项反映了NSF的法定使命,并通过使用基金会的智力优势和更广泛的影响审查标准进行评估,被认为值得支持。

项目成果

期刊论文数量(12)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Vibronic branching ratios for nearly closed rapid photon cycling of SrOH
SrOH 近闭合快速光子循环的电子振动分支比
  • DOI:
    10.1103/physreva.106.l020801
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    2.9
  • 作者:
    Lasner, Zack;Lunstad, Annika;Zhang, Chaoqun;Cheng, Lan;Doyle, John M.
  • 通讯作者:
    Doyle, John M.
Inner-shell excitation in the YbF molecule and its impact on laser cooling
YbF分子内壳层激发及其对激光冷却的影响
  • DOI:
    10.1016/j.jms.2022.111625
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    1.4
  • 作者:
    Zhang, Chi;Zhang, Chaoqun;Cheng, Lan;Steimle, Timothy C.;Tarbutt, Michael R.
  • 通讯作者:
    Tarbutt, Michael R.
Relativistic exact two-component coupled-cluster calculations of electronic g-factors for heavy-atom-containing molecules pertinent to search of new physics
与寻找新物理学相关的含重原子分子的电子 g 因子的相对论精确二分量耦合簇计算
  • DOI:
    10.1080/00268976.2022.2113567
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    1.7
  • 作者:
    Cheng, Lan
  • 通讯作者:
    Cheng, Lan
Blackbody thermalization and vibrational lifetimes of trapped polyatomic molecules
  • DOI:
    10.1103/physreva.107.062802
  • 发表时间:
    2023-03
  • 期刊:
  • 影响因子:
    2.9
  • 作者:
    N. Vilas;Christian Hallas;L. Anderegg;Paige Robichaud;Chaoqun Zhang;Sam Dawley;Lan Cheng;J. Doyle
  • 通讯作者:
    N. Vilas;Christian Hallas;L. Anderegg;Paige Robichaud;Chaoqun Zhang;Sam Dawley;Lan Cheng;J. Doyle
Calculations of time-reversal-symmetry-violation sensitivity parameters based on analytic relativistic coupled-cluster gradient theory
  • DOI:
    10.1103/physreva.104.012814
  • 发表时间:
    2021-05
  • 期刊:
  • 影响因子:
    2.9
  • 作者:
    Chaoqun Zhang;Xuechen Zheng;Lan Cheng
  • 通讯作者:
    Chaoqun Zhang;Xuechen Zheng;Lan Cheng
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Lan Cheng其他文献

Role of JNK and NF-kappaB pathways in Porphyromonas gingivalis LPS-induced vascular cell adhesion molecule-1 expression in human aortic endothelial cells.
JNK 和 NF-κB 通路在牙龈卟啉单胞菌 LPS 诱导人主动脉内皮细胞血管细胞粘附分子 1 表达中的作用。
  • DOI:
  • 发表时间:
    2013
  • 期刊:
  • 影响因子:
    3.4
  • 作者:
    Bin Liu;Jia Wang;Lan Cheng;Jingping Liang
  • 通讯作者:
    Jingping Liang
An Adaptive Fusion Feature Extraction Algorithm Based on CNN
一种基于CNN的自适应融合特征提取算法
Semi-supervised segmentation of echocardiography videos via noise-resilient spatiotemporal semantic calibration and fusion
通过抗噪声时空语义校准和融合对超声心动图视频进行半监督分割
  • DOI:
    10.1016/j.neucom.2022.03.022
  • 发表时间:
    2022
  • 期刊:
  • 影响因子:
    6
  • 作者:
    Huisi Wu;Jiasheng Liu;Fangyan Xiao;Zhenkun Wen;Lan Cheng;Jing Qin
  • 通讯作者:
    Jing Qin
Enhanced thermal and mechanical properties of natural silkworm cocoon composites constructed by multi-silkworm larvae simultaneously.
  • DOI:
  • 发表时间:
    2019
  • 期刊:
  • 影响因子:
  • 作者:
    Lan Cheng;Zhi Li;Zulan Liu;Sihao Chen;Yu Bao;Lizhi Gao;Xiaoling Tong;Fangyin Dai
  • 通讯作者:
    Fangyin Dai
Combination of “Combinations of P-values” ∗
“P值组合”的组合*
  • DOI:
  • 发表时间:
    2010
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Lan Cheng;X. Sheng
  • 通讯作者:
    X. Sheng

Lan Cheng的其他文献

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{{ truncateString('Lan Cheng', 18)}}的其他基金

Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling
含金属小分子的精确电子和振动结构计算对于精密测量和激光冷却具有重要意义
  • 批准号:
    2309253
  • 财政年份:
    2023
  • 资助金额:
    $ 41.3万
  • 项目类别:
    Standard Grant

相似海外基金

Accurate Electronic and Vibrational Structure Calculations of Metal-Containing Small Molecules of Importance to Precision Measurement and Laser Cooling
含金属小分子的精确电子和振动结构计算对于精密测量和激光冷却具有重要意义
  • 批准号:
    2309253
  • 财政年份:
    2023
  • 资助金额:
    $ 41.3万
  • 项目类别:
    Standard Grant
Collaborative Research: Elucidating Exciton Transport in Hierarchical Organic Materials through Time-Resolved Electronic and Vibrational Spectroscopy/Microscopy
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  • 批准号:
    2401851
  • 财政年份:
    2023
  • 资助金额:
    $ 41.3万
  • 项目类别:
    Standard Grant
Collaborative Research: Elucidating Exciton Transport in Hierarchical Organic Materials through Time-Resolved Electronic and Vibrational Spectroscopy/Microscopy
合作研究:通过时间分辨电子和振动光谱/显微镜阐明多级有机材料中的激子传输
  • 批准号:
    2154448
  • 财政年份:
    2022
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    $ 41.3万
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    Standard Grant
Electronic-vibrational spectroscopy: A new probe for structure and function
电子振动光谱:结构和功能的新探针
  • 批准号:
    FT210100113
  • 财政年份:
    2022
  • 资助金额:
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    ARC Future Fellowships
Collaborative Research: Elucidating Exciton Transport in Hierarchical Organic Materials through Time-Resolved Electronic and Vibrational Spectroscopy/Microscopy
合作研究:通过时间分辨电子和振动光谱/显微镜阐明多级有机材料中的激子传输
  • 批准号:
    2154449
  • 财政年份:
    2022
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    $ 41.3万
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    Standard Grant
Spectroscopic study on dynamical structures of electrode/electrolyte interfaces using surface-enhanced electronic and vibrational Raman scattering
使用表面增强电子和振动拉曼散射对电极/电解质界面动态结构进行光谱研究
  • 批准号:
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  • 财政年份:
    2021
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    451539523
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    $ 41.3万
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Development of Cavity-Enhanced Single-Molecule Electronic and Vibrational Spectroscopy for Mechanistic Studies of Biomolecules
用于生物分子机理研究的腔增强单分子电子和振动光谱学的发展
  • 批准号:
    10470395
  • 财政年份:
    2020
  • 资助金额:
    $ 41.3万
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Development of Cavity-Enhanced Single-Molecule Electronic and Vibrational Spectroscopy for Mechanistic Studies of Biomolecules
用于生物分子机理研究的腔增强单分子电子和振动光谱学的发展
  • 批准号:
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  • 财政年份:
    2020
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用于超灵敏振动成像的电子共振受激拉曼散射显微镜
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  • 财政年份:
    2019
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